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ZINC Item

Suppliers, Protomers, & Similar Substances

44825425

Analogs

44766590
44766591

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	8.51	-6.12	1	3	0	53	262.397	8	↓ MOL2 SDF SMILES Flexibase

44825426

Analogs

49237361

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	6.17	-7.49	1	3	0	53	206.289	5	↓ MOL2 SDF SMILES Flexibase

44825427

Analogs

49237361

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	6.17	-7.47	1	3	0	53	206.289	5	↓ MOL2 SDF SMILES Flexibase

44825428

Analogs

44766590
44766591

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	7.35	-6.99	1	3	0	53	220.316	6	↓ MOL2 SDF SMILES Flexibase

44825429

Analogs

44766590
44766591

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	7.33	-6.8	1	3	0	53	220.316	6	↓ MOL2 SDF SMILES Flexibase

44825430

Analogs

49237361
52290204
52290207
52290209
52290212

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	7.13	-6.24	1	3	0	53	220.316	5	↓ MOL2 SDF SMILES Flexibase

44825431

Analogs

49237361
52290204
52290207
52290209
52290212

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	7.11	-6.12	1	3	0	53	220.316	5	↓ MOL2 SDF SMILES Flexibase

44825434

Analogs

49237361
35733860
35733861

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	5.92	-13.32	1	3	0	53	192.262	4	↓ MOL2 SDF SMILES Flexibase

44825435

Analogs

49237361
35733860
35733861

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	5.93	-13.22	1	3	0	53	192.262	4	↓ MOL2 SDF SMILES Flexibase

62036989

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	5.38	-36.2	2	3	1	29	241.399	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.69	-115.21	3	3	2	30	242.407	10	↓ MOL2 SDF SMILES Flexibase

52044939

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	7.09	-27.1	4	3	1	50	196.318	7	↓ MOL2 SDF SMILES Flexibase

52832736

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	6.64	-4.08	1	2	0	36	136.198	3	↓ MOL2 SDF SMILES Flexibase

20130777

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	7.35	-32.23	2	1	1	17	168.304	5	↓ MOL2 SDF SMILES Flexibase

20130800

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	8.7	-32.29	2	1	1	17	196.358	7	↓ MOL2 SDF SMILES Flexibase

53344151

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	8.43	-108.38	3	2	2	21	212.381	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.15	-33.64	2	2	1	20	211.373	7	↓ MOL2 SDF SMILES Flexibase

53344854

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	10.06	-112.24	3	2	2	21	240.435	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.83	-34.31	2	2	1	20	239.427	10	↓ MOL2 SDF SMILES Flexibase

53345016

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	7.09	-33.76	2	2	1	20	225.4	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	9.41	-112.32	3	2	2	21	226.408	9	↓ MOL2 SDF SMILES Flexibase

53345348

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.67	10.1	-111.79	3	2	2	21	240.435	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	7.68	-33.53	2	2	1	20	239.427	10	↓ MOL2 SDF SMILES Flexibase

53374641

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	11.63	-115.56	3	2	2	21	268.489	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	9.22	-34.05	2	2	1	20	267.481	12	↓ MOL2 SDF SMILES Flexibase

53375791

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.65	-110.79	3	2	2	21	240.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	7.99	-34.3	2	2	1	20	239.427	9	↓ MOL2 SDF SMILES Flexibase

53376354

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	8.76	-108.95	3	2	2	21	226.408	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	6.69	-34.02	2	2	1	20	225.4	8	↓ MOL2 SDF SMILES Flexibase

53376643

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	9.32	-110.12	3	2	2	21	226.408	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	7.22	-33.7	2	2	1	20	225.4	9	↓ MOL2 SDF SMILES Flexibase

53377576

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	9.01	-109.57	3	2	2	21	226.408	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	7.04	-33.75	2	2	1	20	225.4	8	↓ MOL2 SDF SMILES Flexibase

53377579

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	8.99	-108.48	3	2	2	21	226.408	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	7.03	-33.87	2	2	1	20	225.4	8	↓ MOL2 SDF SMILES Flexibase

53377941

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	9.33	-108.21	3	2	2	21	240.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.01	-34.61	2	2	1	20	239.427	9	↓ MOL2 SDF SMILES Flexibase

53377944

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	9.64	-108.63	3	2	2	21	240.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	7.85	-34.27	2	2	1	20	239.427	9	↓ MOL2 SDF SMILES Flexibase

53378479

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	9.52	-110.37	3	2	2	21	240.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	7.57	-34.01	2	2	1	20	239.427	9	↓ MOL2 SDF SMILES Flexibase

53378710

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	6.32	-33.75	2	2	1	20	211.373	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.64	-110.99	3	2	2	21	212.381	8	↓ MOL2 SDF SMILES Flexibase

53378922

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	5.57	-33.52	2	2	1	20	197.346	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	7.87	-108.89	3	2	2	21	198.354	7	↓ MOL2 SDF SMILES Flexibase

53379136

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	9.34	-112.04	3	2	2	21	226.408	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	7.29	-33.9	2	2	1	20	225.4	8	↓ MOL2 SDF SMILES Flexibase

53379747

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	7.88	-33.72	2	2	1	20	239.427	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	10.19	-113	3	2	2	21	240.435	10	↓ MOL2 SDF SMILES Flexibase

53380037

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	10.01	-113.14	3	2	2	21	240.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	7.95	-33.89	2	2	1	20	239.427	9	↓ MOL2 SDF SMILES Flexibase

53380039

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	10.02	-113.24	3	2	2	21	240.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	7.96	-33.94	2	2	1	20	239.427	9	↓ MOL2 SDF SMILES Flexibase

53383943

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	9.52	-110.73	3	2	2	21	240.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	7.75	-34.07	2	2	1	20	239.427	9	↓ MOL2 SDF SMILES Flexibase

53384399

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	9.78	-111.48	3	2	2	21	240.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	7.81	-33.91	2	2	1	20	239.427	9	↓ MOL2 SDF SMILES Flexibase

53384401

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	9.75	-110.46	3	2	2	21	240.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	7.81	-34.06	2	2	1	20	239.427	9	↓ MOL2 SDF SMILES Flexibase

53384654

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	9.59	-110.83	3	2	2	21	240.435	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	7.65	-33.81	2	2	1	20	239.427	8	↓ MOL2 SDF SMILES Flexibase

53384656

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	9.63	-111.21	3	2	2	21	240.435	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	7.9	-34.08	2	2	1	20	239.427	8	↓ MOL2 SDF SMILES Flexibase

53386204

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	6	-39.65	2	2	1	20	251.316	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	4.86	-2.38	1	2	0	15	250.308	8	↓ MOL2 SDF SMILES Flexibase

53386545

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	4.69	-31.36	2	4	1	38	271.425	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.9	-109.63	3	4	2	40	272.433	12	↓ MOL2 SDF SMILES Flexibase

53388732

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	3.83	-33.91	3	3	1	38	213.345	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	5.17	-114.04	4	3	2	42	214.353	9	↓ MOL2 SDF SMILES Flexibase

53389766

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	11.45	-113.94	3	2	2	21	268.489	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.10	9.61	-32.35	2	2	1	16	267.481	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	9.49	-34.97	2	2	1	20	267.481	10	↓ MOL2 SDF SMILES Flexibase

53389914

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	6.95	-40.01	2	2	1	20	279.37	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	5.95	-2.09	1	2	0	15	278.362	9	↓ MOL2 SDF SMILES Flexibase

53390079

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	6.9	-36.47	2	2	1	20	265.343	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	5.73	-2.55	1	2	0	15	264.335	9	↓ MOL2 SDF SMILES Flexibase

53390594

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	7.71	-36.68	2	2	1	20	279.37	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	6.47	-2.32	1	2	0	15	278.362	10	↓ MOL2 SDF SMILES Flexibase

53390756

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	8.25	-113	3	3	2	24	283.504	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.06	-35.72	2	3	1	23	282.496	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	9.51	-93.44	3	3	2	24	283.504	11	↓ MOL2 SDF SMILES Flexibase

53390943

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	9.83	-110.08	3	2	2	21	254.462	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	8.14	-34.32	2	2	1	20	253.454	8	↓ MOL2 SDF SMILES Flexibase

53390945

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	9.26	-110.72	3	2	2	21	254.462	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	8.17	-33.96	2	2	1	20	253.454	8	↓ MOL2 SDF SMILES Flexibase

53391201

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	6.24	-31.72	2	3	1	29	255.426	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.01	-109.28	3	3	2	30	256.434	10	↓ MOL2 SDF SMILES Flexibase

53391203

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	6.4	-31.8	2	3	1	29	255.426	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.45	-103.65	3	3	2	30	256.434	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9792
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 9792 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9792&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "9792"        

    });
</script>

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